Commit ef8d5073 authored by Christian Negre's avatar Christian Negre Committed by Richard Zamora
Browse files

changes in latte makefile for lattelib and README

parent e59552c2
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+2 −2
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@@ -4,7 +4,7 @@
# For more information about these libraries see: 
# BML: https://github.com/qmmd/bml
# PROGRESS: https://github.com/losalamos/qmd-progress
# METIS: 
# METIS: http://glaros.dtc.umn.edu/gkhome/metis/metis/download 

latte_PATH = ${HOME}/exaalt/LATTE
progress_PATH = ${HOME}/qmd-progress
@@ -12,7 +12,7 @@ bml_PATH = ${HOME}/bml
metis_PATH = ${HOME}/Programs/metis-5.1.0

latte_SYSINC  = -I${latte_PATH}/src -I${bml_PATH}/install/include -I${progress_PATH}/install/include
latte_SYSLIB  = -fopenmp ${latte_PATH}/liblatte/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
latte_SYSLIB  = -fopenmp ${latte_PATH}/src/latte_c_bind.o ${latte_PATH}/liblatte.a -lgfortran \
								-lm -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_lapack95_lp64 -lmkl_gf_lp64 \
								-lmkl_gnu_thread -lmkl_core -lmkl_gnu_thread -lmkl_core -ldl -lpthread -lm 

+29 −19
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@@ -2,28 +2,38 @@ This directory contains build settings for the LATTE library which
is required to use the LATTE package and its fix latte command in a
LAMMPS input script.

Information about the LATTE DFTB code can be found at ...  The LATTE
developement effort is led by Anders Niklasson, etc at LANLS.
Information about the LATTE DFTB code can be found at: 
https://github.com/losalamos/LATTE 

The LATTE development effort is led by Marc Cawkwell and
Anders Niklasson at Los Alamos National Laboratory.

To download, build, and install LATTE as a library on your system,
follow these steps.  We are working on scripts that will automate this
process.
follow these steps: 
  
- Download or clone the LATTE source code from: 
  https://github.com/losalamos/LATTE. 

Go to this web site: https://??? and download a current tarball.  The
tarball you download is "latte-??.tgz", which can be unpacked in this
directory or wherever you wish:
- Modify the makefile.CHOICES according to your system architecture 
  and compilers.
 
tar xvfz latte*tgz
- Set the MAKELIB flag to ON in makefile.CHOICES and finally, build the 
  code with the make command. 

Note that if you unpack and build LATTE in this directory, when you
Note that if you unpack and build LATTE in this directory, if you
download a new LAMMPS tarball, the files you have added here will be
lost.  So you likely want to build it somewhere else.
lost. So you likely want to build it somewhere else. The recommended 
place is the home directory.

To build LAMMPS with the LATTE library you should follow the following 
instructions:

Build instructions for LATTE library ...
- makefile.lammps.* to makefile.lammps in the /lammps/lib/latte directory. 

When you have successully built the LATTE library, you can build
LAMMPS with the LATTE package installed:
- Change the path, flags and compilers on the makefile.lammps according 
  to your compilers, architecture and the LATTE location.

- Finally, you should execute the following commands: 
  $ cd lammps/src
  $ make yes-latte
  $ make g++ (or whatever target you wish)